N-[[(5aR,6aS,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]methyl]-1,2-oxazole-5-carboxamide

C28H31N5O9 — CID 10188481

IUPACN-[[(5aR,6aS,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]methyl]-1,2-oxazole-5-carboxamide
SMILESCN(C)c1cc(CNC(=O)c2ccno2)c(O)c2c1C[C@H]1C[C@H]3C(N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1C2=O
InChIInChI=1S/C28H31N5O9/c1-32(2)15-9-12(10-30-27(40)16-5-6-31-42-16)21(34)18-13(15)7-11-8-14-20(33(3)4)23(36)19(26(29)39)25(38)28(14,41)24(37)17(11)22(18)35/h5-6,9,11,14,17,19-20,34,41H,7-8,10H2,1-4H3,(H2,29,39)(H,30,40)/t11-,14-,17?,19?,20?,28-/m0/s1
InChIKeyLEGCAKUJQKXVDB-PBUFFHNHSA-N
MW581.58 g/mol
LogP-1.15
Rot. Bonds6

About N-[[(5aR,6aS,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]methyl]-1,2-oxazole-5-carboxamide

N-[[(5aR,6aS,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]methyl]-1,2-oxazole-5-carboxamide (PubChem CID 10188481) has the molecular formula C28H31N5O9 and a molecular weight of 581.58 g/mol. Its IUPAC name is N-[[(5aR,6aS,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]methyl]-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[[(5aR,6aS,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]methyl]-1,2-oxazole-5-carboxamide
PubChem CID10188481
Molecular FormulaC28H31N5O9
Molecular Weight581.58 g/mol
Exact Mass581.21
IUPAC NameN-[[(5aR,6aS,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]methyl]-1,2-oxazole-5-carboxamide
SMILESCN(C)c1cc(CNC(=O)c2ccno2)c(O)c2c1C[C@H]1C[C@H]3C(N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1C2=O
InChIInChI=1S/C28H31N5O9/c1-32(2)15-9-12(10-30-27(40)16-5-6-31-42-16)21(34)18-13(15)7-11-8-14-20(33(3)4)23(36)19(26(29)39)25(38)28(14,41)24(37)17(11)22(18)35/h5-6,9,11,14,17,19-20,34,41H,7-8,10H2,1-4H3,(H2,29,39)(H,30,40)/t11-,14-,17?,19?,20?,28-/m0/s1
InChIKeyLEGCAKUJQKXVDB-PBUFFHNHSA-N
XLogP-1.15
TPSA213.44 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.58
LogP ≤ 5-1.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-[(5aR,6aS,7S,10aS)-9-carbamoyl-7-(dimethylamino)-4-fluoro-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 91088528
(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;5-methyl-N-[4-(trifluoromethyl)phenyl]-1,2-oxazole-4-carboxamide
CID 156118839
(4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-10,12a-dihydroxy-9-(3-nitrophenyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 10053931
N-[4-[(6aR,10R,10aR,11aS)-8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]phenyl]-1,2-oxazole-5-carboxamide
CID 10054307
N-[[(5aR,6aS,7S,10aS)-9-carbamoyl-7-(dimethylamino)-4-ethyl-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]methyl]pyridine-3-carboxamide
CID 10188325
N-[[(6aS,10S,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-3-propan-2-yl-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]methyl]pyridine-3-carboxamide
CID 10281970
N-[3-[(6aR,10R,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]phenyl]-1,2-oxazole-5-carboxamide
CID 54684155
methyl 3-[8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]-5-(1,2-oxazole-5-carbonylamino)benzoate
CID 54692099
N-[4-[8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]phenyl]-1,2-oxazole-5-carboxamide
CID 54692103
N-[8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]-1,2-oxazole-5-carboxamide
CID 54692104
N-[[9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]-1,2-oxazole-5-carboxamide
CID 54719252
N-[9-carbamoyl-7-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-1,2-oxazole-5-carboxamide
CID 54719253

Frequently Asked Questions

What is the IUPAC name of N-[[(5aR,6aS,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]methyl]-1,2-oxazole-5-carboxamide?
The IUPAC name of N-[[(5aR,6aS,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]methyl]-1,2-oxazole-5-carboxamide (CID 10188481) is N-[[(5aR,6aS,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]methyl]-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-[[(5aR,6aS,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]methyl]-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-[[(5aR,6aS,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]methyl]-1,2-oxazole-5-carboxamide is CN(C)c1cc(CNC(=O)c2ccno2)c(O)c2c1C[C@H]1C[C@H]3C(N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1C2=O.
What is the InChIKey of N-[[(5aR,6aS,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]methyl]-1,2-oxazole-5-carboxamide?
The InChIKey is LEGCAKUJQKXVDB-PBUFFHNHSA-N. The full InChI is InChI=1S/C28H31N5O9/c1-32(2)15-9-12(10-30-27(40)16-5-6-31-42-16)21(34)18-13(15)7-11-8-14-20(33(3)4)23(36)19(26(29)39)25(38)28(14,41)24(37)17(11)22(18)35/h5-6,9,11,14,17,19-20,34,41H,7-8,10H2,1-4H3,(H2,29,39)(H,30,40)/t11-,14-,17?,19?,20?,28-/m0/s1.
What are the key properties of N-[[(5aR,6aS,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]methyl]-1,2-oxazole-5-carboxamide?
N-[[(5aR,6aS,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]methyl]-1,2-oxazole-5-carboxamide has a molecular weight of 581.58 g/mol, XLogP of -1.15, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(5aR,6aS,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]methyl]-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 10188481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).